2-{3-[1-methyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}pyridine

• ChemBase编号: 786970
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: n1c(c2nc(sc2)C)nn(c1C1CN(c2ncccc2)CCC1)C
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)C1CCCN(C1)c1ccccn1)C
• InChI: InChI=1S/C17H20N6S/c1-12-19-14(11-24-12)16-20-17(22(2)21-16)13-6-5-9-23(10-13)15-7-3-4-8-18-15/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3
• InChIKey: QQJIFNZRAKCXGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-methyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 2-{3-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 2-{3-[1-methyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.461898
• LogD (pH = 7.4): 3.3305466
• Log P: 3.374788
• 摩尔折射率: 117.4918 cm^3
• 极化性: 36.08928 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.27
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3